vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 08:15:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.63 55 1.63 59 1.64 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.514 0.694- 92 1.63 100 1.63 95 1.64 94 1.65 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.298 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.383 0.688 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.63 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.861 0.519- 12 1.64 14 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 17 1.64 21 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.844 0.717 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.67 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.668 0.580 0.646- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.680- 31 1.65 10 1.66 95 0.571 0.346 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.579- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.642 0.632- 114 0.97 10 1.63 100 0.610 0.551 0.759- 115 0.97 31 1.63 101 0.363 0.694 0.799- 116 0.98 117 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.082 0.011 0.620- 45 0.98 112 0.767 0.855 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.131 0.609 0.666- 99 0.97 115 0.706 0.539 0.770- 100 0.97 116 0.451 0.645 0.801- 101 0.98 117 0.343 0.696 0.758- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.302167900 0.087494580 0.608433990 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346172570 0.344267600 0.536116110 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332079980 0.588387860 0.618620660 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347603680 0.837611960 0.539415850 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814640880 0.121175830 0.616712040 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840147300 0.352613120 0.535864570 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817944310 0.654908220 0.649615760 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843109300 0.855293120 0.544357450 0.965316450 0.385704310 0.651303580 0.543225770 0.216008950 0.647518680 0.566395950 0.514315690 0.693735710 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297791920 0.185529100 0.551719860 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.361028140 0.434798750 0.594777070 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200182020 0.407119430 0.513037740 0.268303470 0.069554680 0.356021960 0.151829640 0.068181350 0.637707900 0.014977020 0.143995640 0.335854020 0.897126710 0.229228230 0.658636260 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.382641560 0.688354600 0.566320880 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377904680 0.945244480 0.591000950 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188545590 0.861019010 0.519362340 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916735190 0.533797770 0.679885230 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786082770 0.200800740 0.556174830 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926086370 0.426990190 0.585754050 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707426380 0.434989120 0.514237200 0.759774050 0.096805540 0.359557990 0.667597010 0.098756330 0.650245970 0.509230030 0.185260820 0.337651730 0.393359810 0.152008480 0.661341730 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.843861400 0.717394460 0.584750550 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887449740 0.978012830 0.593616060 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694494290 0.905247250 0.518998680 0.777189760 0.621330640 0.359507640 0.668401590 0.580360940 0.645857130 0.521155360 0.680751250 0.333947090 0.417689900 0.587335230 0.679711230 0.570993420 0.346413670 0.688729740 0.538925100 0.260832870 0.579447830 0.826936860 0.775777720 0.697955670 0.121338620 0.366984120 0.674309100 0.177165330 0.642484880 0.631999140 0.609907000 0.550957190 0.759391880 0.363121230 0.694022440 0.798951590 0.104125980 0.111370880 0.107182350 0.200699020 0.297126360 0.072461760 0.096914180 0.611410040 0.109477310 0.211012970 0.787436510 0.070780410 0.593330710 0.083241660 0.107959660 0.690074170 0.263374670 0.071502630 0.593601020 0.582943960 0.108231670 0.695562880 0.761108730 0.070825940 0.615686750 0.223472550 0.557051900 0.081501920 0.011262560 0.619724510 0.766702260 0.854760160 0.694367410 0.150842450 0.271122790 0.676642020 0.130638560 0.609344140 0.666028820 0.705775920 0.538989120 0.769588620 0.450555550 0.645104450 0.801040630 0.342995090 0.695910090 0.758014100 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 59 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12912588 0.12735742 0.38573624 0.37479503 0.12125597 0.30687198 0.30216790 0.08749458 0.60843399 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34617257 0.34426760 0.53611611 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33207998 0.58838786 0.61862066 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34760368 0.83761196 0.53941585 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81464088 0.12117583 0.61671204 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84014730 0.35261312 0.53586457 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81794431 0.65490822 0.64961576 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84310930 0.85529312 0.54435745 0.96531645 0.38570431 0.65130358 0.54322577 0.21600895 0.64751868 0.56639595 0.51431569 0.69373571 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29779192 0.18552910 0.55171986 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36102814 0.43479875 0.59477707 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20018202 0.40711943 0.51303774 0.26830347 0.06955468 0.35602196 0.15182964 0.06818135 0.63770790 0.01497702 0.14399564 0.33585402 0.89712671 0.22922823 0.65863626 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38264156 0.68835460 0.56632088 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37790468 0.94524448 0.59100095 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18854559 0.86101901 0.51936234 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91673519 0.53379777 0.67988523 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78608277 0.20080074 0.55617483 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92608637 0.42699019 0.58575405 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70742638 0.43498912 0.51423720 0.75977405 0.09680554 0.35955799 0.66759701 0.09875633 0.65024597 0.50923003 0.18526082 0.33765173 0.39335981 0.15200848 0.66134173 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84386140 0.71739446 0.58475055 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88744974 0.97801283 0.59361606 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69449429 0.90524725 0.51899868 0.77718976 0.62133064 0.35950764 0.66840159 0.58036094 0.64585713 0.52115536 0.68075125 0.33394709 0.41768990 0.58733523 0.67971123 0.57099342 0.34641367 0.68872974 0.53892510 0.26083287 0.57944783 0.82693686 0.77577772 0.69795567 0.12133862 0.36698412 0.67430910 0.17716533 0.64248488 0.63199914 0.60990700 0.55095719 0.75939188 0.36312123 0.69402244 0.79895159 0.10412598 0.11137088 0.10718235 0.20069902 0.29712636 0.07246176 0.09691418 0.61141004 0.10947731 0.21101297 0.78743651 0.07078041 0.59333071 0.08324166 0.10795966 0.69007417 0.26337467 0.07150263 0.59360102 0.58294396 0.10823167 0.69556288 0.76110873 0.07082594 0.61568675 0.22347255 0.55705190 0.08150192 0.01126256 0.61972451 0.76670226 0.85476016 0.69436741 0.15084245 0.27112279 0.67664202 0.13063856 0.60934414 0.66602882 0.70577592 0.53898912 0.76958862 0.45055555 0.64510445 0.80104063 0.34299509 0.69591009 0.75801410 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94442071 0.85257519 14.25419682 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37321630 3.35465366 12.55995667 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23589359 5.73343959 14.49284686 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38716149 8.16195897 12.63726192 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93812142 1.18077606 14.44813233 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18666414 3.43597508 12.55406367 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97031110 6.38163527 15.21899015 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21552681 8.33424986 12.75303214 9.40635239 3.75842622 15.25853186 5.29336574 2.10486033 15.16986043 5.51914338 5.01165666 16.25261822 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90177976 1.80785492 12.92551633 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51797373 4.23681816 13.93424687 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95063766 3.96710200 12.01928400 2.61443487 0.67776306 8.34076855 1.47947660 0.66438089 14.94001661 0.14594088 1.40313959 7.86828051 8.74188974 2.23367323 15.43031954 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.72858181 6.70754750 13.26758435 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68242413 9.21076469 13.84578114 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83724856 8.39004476 12.16745471 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93296105 5.20149629 15.92813361 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65984206 1.95666667 13.02988594 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02408194 4.16072905 13.72285844 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89338902 4.23867318 12.04738457 7.40348147 0.94330416 8.42360953 6.50527890 0.96231328 15.23375451 4.96210037 1.80524071 7.91039668 3.83302386 1.48121927 15.49370242 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.22285552 6.99052118 13.69934877 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64759425 9.53006998 13.90704710 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76737460 8.82101888 12.15893500 7.57318572 6.05444458 8.42242995 6.51311898 5.65522271 15.13093417 5.07830460 6.63345802 7.82360556 4.07010405 5.72318243 15.92405719 5.56394260 3.37556565 16.13533996 5.25145863 2.54163895 13.57511834 8.05793738 7.55942635 16.35148209 1.18236234 3.57601070 15.79749782 1.72635567 6.26057827 14.80627361 5.94312898 5.36870317 17.79078996 3.53836946 6.76277674 18.71758219 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 5.99944871 2.17758804 13.05043366 0.79418079 0.10974599 14.51870751 7.47099217 8.32905652 16.26741748 1.46985710 2.64190723 15.85215272 1.27298393 5.93764429 15.60351007 6.87730641 5.25208246 18.02967592 4.39035746 6.28610419 18.76652355 3.34225392 6.78117061 17.75851177 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426147. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12081. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 1351 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4231459E+04 (-0.2386360E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -75966.37165880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80229662 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00873511 eigenvalues EBANDS = -1936.06175753 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.45866494 eV energy without entropy = 4231.46740005 energy(sigma->0) = 4231.46157664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662195E+04 (-0.4559123E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -75966.37165880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80229662 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01780388 eigenvalues EBANDS = -6598.28318106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.73621961 eV energy without entropy = -430.75402349 energy(sigma->0) = -430.74215424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5127720E+03 (-0.5105633E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -75966.37165880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80229662 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197116 eigenvalues EBANDS = -7111.04935260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.50822386 eV energy without entropy = -943.52019502 energy(sigma->0) = -943.51221425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221704E+02 (-0.1217218E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -75966.37165880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80229662 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01191707 eigenvalues EBANDS = -7123.26634053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72526588 eV energy without entropy = -955.73718296 energy(sigma->0) = -955.72923824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3956178E+00 (-0.3950890E+00) number of electron 559.9999872 magnetization augmentation part 51.8891473 magnetization Broyden mixing: rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -75966.37165880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80229662 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01190461 eigenvalues EBANDS = -7123.66194586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12088367 eV energy without entropy = -956.13278828 energy(sigma->0) = -956.12485188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080901E+03 (-0.4711436E+02) number of electron 559.9999898 magnetization augmentation part 42.2444095 magnetization Broyden mixing: rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01 rms(prec ) = 0.37962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77271.71595297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78795132 PAW double counting = 45916.48116214 -45519.85339632 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5770.49792360 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.03078927 eV energy without entropy = -848.04238508 energy(sigma->0) = -848.03465454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4661722E+00 (-0.1438802E+01) number of electron 559.9999900 magnetization augmentation part 41.5657440 magnetization Broyden mixing: rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01 rms(prec ) = 0.14904E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.2793 1.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77479.96708224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94173141 PAW double counting = 65578.42878160 -65181.47023490 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.26518316 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.56461712 eV energy without entropy = -847.57621295 energy(sigma->0) = -847.56848240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3367959E+00 (-0.9602306E-01) number of electron 559.9999899 magnetization augmentation part 41.7791399 magnetization Broyden mixing: rms(total) = 0.59230E+00 rms(broyden)= 0.59228E+00 rms(prec ) = 0.60959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 1.0865 1.0865 2.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77577.19379753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.92220773 PAW double counting = 75640.43612936 -75243.53285082 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.62688017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22782123 eV energy without entropy = -847.23941707 energy(sigma->0) = -847.23168651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4550443E-01 (-0.4109687E-01) number of electron 559.9999899 magnetization augmentation part 41.7041093 magnetization Broyden mixing: rms(total) = 0.85687E-01 rms(broyden)= 0.85643E-01 rms(prec ) = 0.96260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 2.5221 1.0372 1.0372 1.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77701.38033964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83269053 PAW double counting = 83470.66957522 -83074.34077608 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5360.73083703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18231680 eV energy without entropy = -847.19391265 energy(sigma->0) = -847.18618209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6444175E-02 (-0.7064613E-02) number of electron 559.9999899 magnetization augmentation part 41.6613650 magnetization Broyden mixing: rms(total) = 0.59004E-01 rms(broyden)= 0.58975E-01 rms(prec ) = 0.67253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 2.5552 1.6684 1.0270 1.0270 0.6547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77724.62493583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38808873 PAW double counting = 83038.14990848 -82641.78474550 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.08444704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18876098 eV energy without entropy = -847.20035682 energy(sigma->0) = -847.19262626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1973523E-03 (-0.6519159E-03) number of electron 559.9999899 magnetization augmentation part 41.6747070 magnetization Broyden mixing: rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01 rms(prec ) = 0.42058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 2.5025 2.2619 1.0306 1.0306 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77735.43507596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49294327 PAW double counting = 82823.49169863 -82427.04469586 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5327.46080389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18856363 eV energy without entropy = -847.20015947 energy(sigma->0) = -847.19242891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1373543E-02 (-0.6956792E-03) number of electron 559.9999899 magnetization augmentation part 41.6752989 magnetization Broyden mixing: rms(total) = 0.11672E-01 rms(broyden)= 0.11660E-01 rms(prec ) = 0.20767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.9621 2.5196 1.1496 1.1496 0.9050 0.9289 0.9289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77752.43009143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63270802 PAW double counting = 82503.48734056 -82106.97365727 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5310.67360725 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18993717 eV energy without entropy = -847.20153301 energy(sigma->0) = -847.19380245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3378962E-02 (-0.4395142E-03) number of electron 559.9999899 magnetization augmentation part 41.6804352 magnetization Broyden mixing: rms(total) = 0.13430E-01 rms(broyden)= 0.13424E-01 rms(prec ) = 0.17539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 3.1329 2.5408 1.1499 1.1499 1.1484 1.1484 0.8869 0.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77765.07472909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70357842 PAW double counting = 82408.25305382 -82011.69139284 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.15119663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19331613 eV energy without entropy = -847.20491197 energy(sigma->0) = -847.19718141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3973772E-02 (-0.2825680E-03) number of electron 559.9999899 magnetization augmentation part 41.6797034 magnetization Broyden mixing: rms(total) = 0.93457E-02 rms(broyden)= 0.93373E-02 rms(prec ) = 0.12207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6033 3.4983 2.4421 2.2242 1.1473 1.1473 0.8956 1.0327 1.0212 1.0212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77772.32269323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72935233 PAW double counting = 82457.85145730 -82061.29003437 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.93274213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19728990 eV energy without entropy = -847.20888575 energy(sigma->0) = -847.20115518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4854394E-02 (-0.1243942E-03) number of electron 559.9999899 magnetization augmentation part 41.6775853 magnetization Broyden mixing: rms(total) = 0.36921E-02 rms(broyden)= 0.36859E-02 rms(prec ) = 0.54348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 4.8404 2.7754 2.4833 1.0826 1.0826 1.0856 1.0856 0.9245 0.9245 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77780.91341508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76409821 PAW double counting = 82556.72276327 -82160.16944797 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5282.37351291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20214430 eV energy without entropy = -847.21374014 energy(sigma->0) = -847.20600958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2177292E-02 (-0.3936628E-04) number of electron 559.9999899 magnetization augmentation part 41.6763933 magnetization Broyden mixing: rms(total) = 0.36870E-02 rms(broyden)= 0.36857E-02 rms(prec ) = 0.43480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 5.3448 2.8283 2.4689 1.0282 1.0282 1.2225 1.0259 1.0259 1.1078 0.9553 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77784.94612149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76806921 PAW double counting = 82571.04575393 -82174.49621557 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.34317786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20432159 eV energy without entropy = -847.21591743 energy(sigma->0) = -847.20818687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1050922E-02 (-0.2105481E-04) number of electron 559.9999899 magnetization augmentation part 41.6766079 magnetization Broyden mixing: rms(total) = 0.25554E-02 rms(broyden)= 0.25536E-02 rms(prec ) = 0.30186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7274 5.6643 2.8324 2.4573 1.3269 1.3269 1.2826 1.0561 1.0561 0.8700 0.8700 0.9931 0.9931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77786.02435200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76298124 PAW double counting = 82555.63529422 -82159.08633833 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.26032783 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20537251 eV energy without entropy = -847.21696836 energy(sigma->0) = -847.20923779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.7132121E-03 (-0.2829821E-05) number of electron 559.9999899 magnetization augmentation part 41.6768483 magnetization Broyden mixing: rms(total) = 0.13639E-02 rms(broyden)= 0.13637E-02 rms(prec ) = 0.17303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 6.8979 3.2460 2.5381 2.4881 0.9675 0.9675 1.1781 1.1781 1.0481 1.0481 0.8665 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77786.69872789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76001174 PAW double counting = 82545.51878070 -82148.97069492 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.58282555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20608572 eV energy without entropy = -847.21768157 energy(sigma->0) = -847.20995101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5565170E-03 (-0.4220399E-05) number of electron 559.9999899 magnetization augmentation part 41.6771684 magnetization Broyden mixing: rms(total) = 0.72417E-03 rms(broyden)= 0.72339E-03 rms(prec ) = 0.86651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 7.1176 3.4150 2.6124 2.4822 1.2378 1.2378 0.9858 0.9858 1.0263 1.0263 0.8671 0.8671 1.0866 1.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77787.41066246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75749849 PAW double counting = 82538.18776959 -82141.64049270 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.86812535 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20664224 eV energy without entropy = -847.21823808 energy(sigma->0) = -847.21050752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.9071983E-04 (-0.3150624E-05) number of electron 559.9999899 magnetization augmentation part 41.6769019 magnetization Broyden mixing: rms(total) = 0.68327E-03 rms(broyden)= 0.68214E-03 rms(prec ) = 0.75967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 7.3495 3.5380 2.8074 2.4771 1.2571 1.2571 0.9806 0.9806 1.1366 1.1166 0.9247 0.9247 0.9586 0.8066 0.7430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77787.54245178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76019309 PAW double counting = 82539.98225640 -82143.43469840 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.73940246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20673296 eV energy without entropy = -847.21832880 energy(sigma->0) = -847.21059824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3453054E-04 (-0.3210837E-06) number of electron 559.9999899 magnetization augmentation part 41.6770433 magnetization Broyden mixing: rms(total) = 0.59042E-03 rms(broyden)= 0.59038E-03 rms(prec ) = 0.63952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8238 7.4292 3.7535 2.8151 2.4466 1.6611 1.2394 1.2394 1.0525 1.0525 0.8631 0.8976 0.8976 0.9740 0.9740 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77787.58753076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75995278 PAW double counting = 82539.33859131 -82142.78997225 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.69517877 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20676749 eV energy without entropy = -847.21836334 energy(sigma->0) = -847.21063277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2040736E-04 (-0.2113008E-06) number of electron 559.9999899 magnetization augmentation part 41.6770855 magnetization Broyden mixing: rms(total) = 0.27299E-03 rms(broyden)= 0.27288E-03 rms(prec ) = 0.30835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9006 7.7947 4.6768 2.9303 2.4973 2.2279 1.2374 1.2374 0.9842 0.9842 0.9770 0.9770 1.0117 1.0117 1.0267 1.0267 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77787.62958303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76047223 PAW double counting = 82541.61996175 -82145.07078640 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.65422263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20678790 eV energy without entropy = -847.21838374 energy(sigma->0) = -847.21065318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8734576E-05 (-0.1617888E-06) number of electron 559.9999899 magnetization augmentation part 41.6770855 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45861.03860336 -Hartree energ DENC = -77787.69077706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76118494 PAW double counting = 82542.10405181 -82145.55462846 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.59399806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20679663 eV energy without entropy = -847.21839248 energy(sigma->0) = -847.21066191 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.3054 2 -90.2969 3 -90.2371 4 -89.9474 5 -90.0601 6 -90.2162 7 -90.4217 8 -90.1756 9 -90.2372 10 -90.1981 11 -89.9182 12 -90.4395 13 -90.2030 14 -90.3747 15 -90.4565 16 -90.2782 17 -91.1926 18 -89.9639 19 -90.3978 20 -90.1878 21 -90.4767 22 -90.2407 23 -90.1681 24 -90.6631 25 -89.9412 26 -90.5843 27 -90.1811 28 -91.2064 29 -90.7891 30 -90.6944 31 -90.5135 32 -75.4326 33 -76.3140 34 -76.1475 35 -75.9959 36 -76.4481 37 -76.1188 38 -76.1390 39 -75.9406 40 -76.0564 41 -76.2333 42 -76.0640 43 -75.7032 44 -76.1930 45 -76.3130 46 -76.1937 47 -76.7554 48 -75.4622 49 -75.9653 50 -76.0980 51 -76.1989 52 -76.4124 53 -76.2054 54 -76.1554 55 -76.2087 56 -76.0431 57 -76.3423 58 -76.0429 59 -76.3575 60 -76.1148 61 -76.0672 62 -76.5218 63 -75.4648 64 -76.5161 65 -76.1298 66 -76.9444 67 -76.5038 68 -76.4302 69 -76.1128 70 -76.5994 71 -76.0664 72 -76.3729 73 -76.0516 74 -76.5498 75 -76.2720 76 -76.7861 77 -76.2885 78 -76.3963 79 -75.4920 80 -76.1103 81 -76.0838 82 -76.5309 83 -76.4846 84 -76.2442 85 -76.1561 86 -76.9552 87 -76.0412 88 -76.5430 89 -76.0332 90 -76.4987 91 -76.1762 92 -76.2999 93 -76.1860 94 -76.2783 95 -76.6181 96 -76.6003 97 -76.3005 98 -76.4006 99 -76.0474 100 -76.4890 101 -74.7004 102 -38.9204 103 -40.6572 104 -38.9559 105 -40.6052 106 -38.9382 107 -40.7097 108 -38.9673 109 -40.6870 110 -40.5035 111 -40.3255 112 -40.5663 113 -40.2908 114 -40.1872 115 -40.7389 116 -38.6084 117 -38.6862 E-fermi : -1.2119 XC(G=0): -6.1507 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4525 2.00000 2 -21.8777 2.00000 3 -21.8676 2.00000 4 -21.7397 2.00000 5 -21.6410 2.00000 6 -21.6146 2.00000 7 -21.5618 2.00000 8 -21.4772 2.00000 9 -21.4571 2.00000 10 -21.4077 2.00000 11 -21.3846 2.00000 12 -21.3597 2.00000 13 -21.3009 2.00000 14 -21.2366 2.00000 15 -21.1306 2.00000 16 -21.1069 2.00000 17 -21.1002 2.00000 18 -21.0804 2.00000 19 -21.0500 2.00000 20 -21.0163 2.00000 21 -20.9547 2.00000 22 -20.8842 2.00000 23 -20.8739 2.00000 24 -20.7830 2.00000 25 -20.7733 2.00000 26 -20.7421 2.00000 27 -20.6415 2.00000 28 -20.5733 2.00000 29 -20.5465 2.00000 30 -20.5070 2.00000 31 -20.4785 2.00000 32 -20.4156 2.00000 33 -20.3963 2.00000 34 -20.3616 2.00000 35 -20.3357 2.00000 36 -20.3275 2.00000 37 -20.3070 2.00000 38 -20.2595 2.00000 39 -20.1856 2.00000 40 -20.1627 2.00000 41 -20.1468 2.00000 42 -20.1320 2.00000 43 -20.1240 2.00000 44 -20.0718 2.00000 45 -20.0626 2.00000 46 -20.0312 2.00000 47 -20.0002 2.00000 48 -19.9738 2.00000 49 -19.9569 2.00000 50 -19.9418 2.00000 51 -19.9173 2.00000 52 -19.9013 2.00000 53 -19.8832 2.00000 54 -19.8546 2.00000 55 -19.8475 2.00000 56 -19.8103 2.00000 57 -19.8036 2.00000 58 -19.7770 2.00000 59 -19.7612 2.00000 60 -19.7341 2.00000 61 -19.7268 2.00000 62 -19.6912 2.00000 63 -19.6792 2.00000 64 -19.6772 2.00000 65 -19.6546 2.00000 66 -19.6483 2.00000 67 -19.5726 2.00000 68 -19.5409 2.00000 69 -19.4972 2.00000 70 -19.3412 2.00000 71 -11.7182 2.00000 72 -11.2937 2.00000 73 -11.1707 2.00000 74 -10.9786 2.00000 75 -10.9378 2.00000 76 -10.9080 2.00000 77 -10.8824 2.00000 78 -10.7769 2.00000 79 -10.7675 2.00000 80 -10.7363 2.00000 81 -10.4991 2.00000 82 -10.1073 2.00000 83 -10.0032 2.00000 84 -9.9819 2.00000 85 -9.9682 2.00000 86 -9.9489 2.00000 87 -9.9348 2.00000 88 -9.8721 2.00000 89 -9.8603 2.00000 90 -9.7251 2.00000 91 -9.6515 2.00000 92 -9.5415 2.00000 93 -9.1584 2.00000 94 -9.0787 2.00000 95 -8.9702 2.00000 96 -8.9350 2.00000 97 -8.8622 2.00000 98 -8.8334 2.00000 99 -8.8156 2.00000 100 -8.7491 2.00000 101 -8.7269 2.00000 102 -8.6501 2.00000 103 -8.5941 2.00000 104 -8.5158 2.00000 105 -8.4718 2.00000 106 -8.3914 2.00000 107 -8.3050 2.00000 108 -8.2399 2.00000 109 -8.1614 2.00000 110 -8.1260 2.00000 111 -8.1146 2.00000 112 -8.0372 2.00000 113 -8.0204 2.00000 114 -7.9913 2.00000 115 -7.9784 2.00000 116 -7.9611 2.00000 117 -7.9414 2.00000 118 -7.9198 2.00000 119 -7.8876 2.00000 120 -7.8816 2.00000 121 -7.8693 2.00000 122 -7.8391 2.00000 123 -7.8116 2.00000 124 -7.7774 2.00000 125 -7.7262 2.00000 126 -7.6925 2.00000 127 -7.6752 2.00000 128 -7.6307 2.00000 129 -7.6003 2.00000 130 -7.5448 2.00000 131 -7.5299 2.00000 132 -7.4798 2.00000 133 -7.4699 2.00000 134 -7.4209 2.00000 135 -7.4076 2.00000 136 -7.3630 2.00000 137 -7.2744 2.00000 138 -7.2416 2.00000 139 -7.2056 2.00000 140 -7.1597 2.00000 141 -6.9504 2.00000 142 -6.6751 2.00000 143 -6.2426 2.00000 144 -6.0213 2.00000 145 -5.9670 2.00000 146 -5.8125 2.00000 147 -5.7480 2.00000 148 -5.7443 2.00000 149 -5.6868 2.00000 150 -5.6650 2.00000 151 -5.6217 2.00000 152 -5.6138 2.00000 153 -5.5604 2.00000 154 -5.5209 2.00000 155 -5.4994 2.00000 156 -5.4677 2.00000 157 -5.4489 2.00000 158 -5.4390 2.00000 159 -5.3931 2.00000 160 -5.3880 2.00000 161 -5.3764 2.00000 162 -5.3586 2.00000 163 -5.3499 2.00000 164 -5.3097 2.00000 165 -5.2403 2.00000 166 -5.2379 2.00000 167 -5.2064 2.00000 168 -5.1718 2.00000 169 -5.0987 2.00000 170 -5.0633 2.00000 171 -5.0474 2.00000 172 -5.0337 2.00000 173 -5.0141 2.00000 174 -4.9933 2.00000 175 -4.9789 2.00000 176 -4.9407 2.00000 177 -4.9145 2.00000 178 -4.8996 2.00000 179 -4.8643 2.00000 180 -4.8520 2.00000 181 -4.8346 2.00000 182 -4.8248 2.00000 183 -4.8053 2.00000 184 -4.7949 2.00000 185 -4.7358 2.00000 186 -4.7170 2.00000 187 -4.7015 2.00000 188 -4.6945 2.00000 189 -4.6822 2.00000 190 -4.6750 2.00000 191 -4.6340 2.00000 192 -4.6046 2.00000 193 -4.5795 2.00000 194 -4.5754 2.00000 195 -4.5317 2.00000 196 -4.5076 2.00000 197 -4.4949 2.00000 198 -4.4575 2.00000 199 -4.4408 2.00000 200 -4.4291 2.00000 201 -4.3938 2.00000 202 -4.3817 2.00000 203 -4.3530 2.00000 204 -4.3310 2.00000 205 -4.3164 2.00000 206 -4.2909 2.00000 207 -4.2789 2.00000 208 -4.2511 2.00000 209 -4.2405 2.00000 210 -4.2112 2.00000 211 -4.1850 2.00000 212 -4.1572 2.00000 213 -4.1340 2.00000 214 -4.1044 2.00000 215 -4.0762 2.00000 216 -4.0465 2.00000 217 -4.0187 2.00000 218 -3.9733 2.00000 219 -3.9657 2.00000 220 -3.9383 2.00000 221 -3.9104 2.00000 222 -3.9007 2.00000 223 -3.8600 2.00000 224 -3.8539 2.00000 225 -3.8426 2.00000 226 -3.8184 2.00000 227 -3.7996 2.00000 228 -3.7776 2.00000 229 -3.7410 2.00000 230 -3.7296 2.00000 231 -3.7080 2.00000 232 -3.6943 2.00000 233 -3.6657 2.00000 234 -3.6499 2.00000 235 -3.6075 2.00000 236 -3.6007 2.00000 237 -3.5665 2.00000 238 -3.5569 2.00000 239 -3.5353 2.00000 240 -3.4951 2.00000 241 -3.4733 2.00000 242 -3.4569 2.00000 243 -3.4314 2.00000 244 -3.4160 2.00000 245 -3.3892 2.00000 246 -3.3811 2.00000 247 -3.3423 2.00000 248 -3.3304 2.00000 249 -3.3103 2.00000 250 -3.2900 2.00000 251 -3.2596 2.00000 252 -3.2403 2.00000 253 -3.2189 2.00000 254 -3.2075 2.00000 255 -3.1967 2.00000 256 -3.1661 2.00000 257 -3.1477 2.00000 258 -3.1304 2.00000 259 -3.0980 2.00000 260 -3.0773 2.00000 261 -3.0751 2.00000 262 -3.0520 2.00000 263 -3.0272 2.00000 264 -3.0043 2.00000 265 -2.9918 2.00000 266 -2.9781 2.00000 267 -2.9644 2.00000 268 -2.9432 2.00000 269 -2.8667 2.00000 270 -2.8393 2.00000 271 -2.8040 2.00000 272 -2.7427 2.00000 273 -2.7136 2.00000 274 -2.6882 2.00000 275 -2.6533 2.00000 276 -2.5560 2.00000 277 -2.4972 2.00000 278 -2.4524 2.00000 279 -2.4196 2.00000 280 -1.3803 1.99993 281 2.5466 -0.00000 282 3.1387 -0.00000 283 3.6244 -0.00000 284 4.0147 -0.00000 285 4.3712 0.00000 286 4.4672 0.00000 287 4.4974 0.00000 288 4.5665 0.00000 289 4.6109 0.00000 290 4.8072 0.00000 291 4.8386 0.00000 292 5.0989 0.00000 293 5.1626 0.00000 294 5.1950 0.00000 295 5.2399 0.00000 296 5.2927 0.00000 297 5.3638 0.00000 298 5.3786 0.00000 299 5.4492 0.00000 300 5.4856 0.00000 301 5.5909 0.00000 302 5.6383 0.00000 303 5.7110 0.00000 304 5.7171 0.00000 305 5.8503 0.00000 306 5.9076 0.00000 307 5.9850 0.00000 308 6.0307 0.00000 309 6.0850 0.00000 310 6.1145 0.00000 311 6.1917 0.00000 312 6.2240 0.00000 313 6.2513 0.00000 314 6.2619 0.00000 315 6.3400 0.00000 316 6.3533 0.00000 317 6.3660 0.00000 318 6.4134 0.00000 319 6.4542 0.00000 320 6.5186 0.00000 321 6.5490 0.00000 322 6.5603 0.00000 323 6.5753 0.00000 324 6.5923 0.00000 325 6.6337 0.00000 326 6.6535 0.00000 327 6.6645 0.00000 328 6.7495 0.00000 329 6.7647 0.00000 330 6.8051 0.00000 331 6.8247 0.00000 332 6.8464 0.00000 333 6.8548 0.00000 334 6.8792 0.00000 335 6.8832 0.00000 336 6.9236 0.00000 337 6.9933 0.00000 338 7.0008 0.00000 339 7.0438 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.4355 2.00000 2 -21.9522 2.00000 3 -21.8009 2.00000 4 -21.7046 2.00000 5 -21.6920 2.00000 6 -21.5937 2.00000 7 -21.5488 2.00000 8 -21.5075 2.00000 9 -21.4260 2.00000 10 -21.3799 2.00000 11 -21.3513 2.00000 12 -21.3140 2.00000 13 -21.2954 2.00000 14 -21.2868 2.00000 15 -21.2572 2.00000 16 -21.2326 2.00000 17 -21.2018 2.00000 18 -21.1718 2.00000 19 -20.9946 2.00000 20 -20.9616 2.00000 21 -20.8546 2.00000 22 -20.8242 2.00000 23 -20.8186 2.00000 24 -20.7794 2.00000 25 -20.7027 2.00000 26 -20.6761 2.00000 27 -20.6443 2.00000 28 -20.6009 2.00000 29 -20.5833 2.00000 30 -20.5435 2.00000 31 -20.4693 2.00000 32 -20.4336 2.00000 33 -20.4117 2.00000 34 -20.3569 2.00000 35 -20.3136 2.00000 36 -20.2895 2.00000 37 -20.2400 2.00000 38 -20.2328 2.00000 39 -20.2082 2.00000 40 -20.1976 2.00000 41 -20.1536 2.00000 42 -20.1216 2.00000 43 -20.0984 2.00000 44 -20.0678 2.00000 45 -20.0303 2.00000 46 -20.0161 2.00000 47 -20.0038 2.00000 48 -19.9858 2.00000 49 -19.9698 2.00000 50 -19.9619 2.00000 51 -19.9203 2.00000 52 -19.9142 2.00000 53 -19.8845 2.00000 54 -19.8712 2.00000 55 -19.8478 2.00000 56 -19.8184 2.00000 57 -19.8108 2.00000 58 -19.7700 2.00000 59 -19.7562 2.00000 60 -19.7452 2.00000 61 -19.7323 2.00000 62 -19.7254 2.00000 63 -19.7210 2.00000 64 -19.6797 2.00000 65 -19.6649 2.00000 66 -19.6436 2.00000 67 -19.5636 2.00000 68 -19.5395 2.00000 69 -19.4970 2.00000 70 -19.3413 2.00000 71 -11.5067 2.00000 72 -11.3819 2.00000 73 -11.2148 2.00000 74 -11.0748 2.00000 75 -10.9867 2.00000 76 -10.9087 2.00000 77 -10.6996 2.00000 78 -10.6511 2.00000 79 -10.5968 2.00000 80 -10.5777 2.00000 81 -10.5667 2.00000 82 -10.5114 2.00000 83 -10.4263 2.00000 84 -10.3519 2.00000 85 -10.0262 2.00000 86 -9.9550 2.00000 87 -9.8732 2.00000 88 -9.7744 2.00000 89 -9.6515 2.00000 90 -9.3356 2.00000 91 -9.2660 2.00000 92 -9.2177 2.00000 93 -9.1847 2.00000 94 -9.1621 2.00000 95 -9.1542 2.00000 96 -9.1121 2.00000 97 -9.0751 2.00000 98 -8.9467 2.00000 99 -8.8241 2.00000 100 -8.7787 2.00000 101 -8.7348 2.00000 102 -8.6706 2.00000 103 -8.6063 2.00000 104 -8.5400 2.00000 105 -8.4720 2.00000 106 -8.3547 2.00000 107 -8.2475 2.00000 108 -8.2374 2.00000 109 -8.1499 2.00000 110 -8.1078 2.00000 111 -8.0833 2.00000 112 -8.0298 2.00000 113 -8.0263 2.00000 114 -8.0157 2.00000 115 -7.9893 2.00000 116 -7.9538 2.00000 117 -7.9170 2.00000 118 -7.9095 2.00000 119 -7.8736 2.00000 120 -7.8600 2.00000 121 -7.8269 2.00000 122 -7.8022 2.00000 123 -7.7762 2.00000 124 -7.7416 2.00000 125 -7.7292 2.00000 126 -7.7135 2.00000 127 -7.6950 2.00000 128 -7.6585 2.00000 129 -7.6345 2.00000 130 -7.5660 2.00000 131 -7.5603 2.00000 132 -7.5032 2.00000 133 -7.4568 2.00000 134 -7.4291 2.00000 135 -7.4118 2.00000 136 -7.4069 2.00000 137 -7.3301 2.00000 138 -7.2125 2.00000 139 -7.2052 2.00000 140 -7.1298 2.00000 141 -6.9367 2.00000 142 -6.7137 2.00000 143 -6.1706 2.00000 144 -6.0431 2.00000 145 -5.9470 2.00000 146 -5.8344 2.00000 147 -5.7686 2.00000 148 -5.7229 2.00000 149 -5.6976 2.00000 150 -5.6748 2.00000 151 -5.6510 2.00000 152 -5.6132 2.00000 153 -5.5571 2.00000 154 -5.5359 2.00000 155 -5.5079 2.00000 156 -5.4642 2.00000 157 -5.4315 2.00000 158 -5.3813 2.00000 159 -5.3524 2.00000 160 -5.3465 2.00000 161 -5.3272 2.00000 162 -5.3174 2.00000 163 -5.2886 2.00000 164 -5.2464 2.00000 165 -5.2414 2.00000 166 -5.2073 2.00000 167 -5.1860 2.00000 168 -5.1707 2.00000 169 -5.1335 2.00000 170 -5.1196 2.00000 171 -5.1131 2.00000 172 -5.0669 2.00000 173 -5.0574 2.00000 174 -5.0359 2.00000 175 -5.0068 2.00000 176 -4.9903 2.00000 177 -4.9783 2.00000 178 -4.9492 2.00000 179 -4.9183 2.00000 180 -4.8719 2.00000 181 -4.8397 2.00000 182 -4.8369 2.00000 183 -4.8101 2.00000 184 -4.7624 2.00000 185 -4.7510 2.00000 186 -4.7347 2.00000 187 -4.6835 2.00000 188 -4.6752 2.00000 189 -4.6463 2.00000 190 -4.6230 2.00000 191 -4.6008 2.00000 192 -4.5781 2.00000 193 -4.5331 2.00000 194 -4.5185 2.00000 195 -4.5067 2.00000 196 -4.4929 2.00000 197 -4.4727 2.00000 198 -4.4642 2.00000 199 -4.4401 2.00000 200 -4.4250 2.00000 201 -4.3881 2.00000 202 -4.3595 2.00000 203 -4.3513 2.00000 204 -4.3348 2.00000 205 -4.2970 2.00000 206 -4.2869 2.00000 207 -4.2605 2.00000 208 -4.2299 2.00000 209 -4.2243 2.00000 210 -4.2099 2.00000 211 -4.1608 2.00000 212 -4.1453 2.00000 213 -4.1252 2.00000 214 -4.1093 2.00000 215 -4.0803 2.00000 216 -4.0711 2.00000 217 -4.0586 2.00000 218 -4.0526 2.00000 219 -3.9668 2.00000 220 -3.9475 2.00000 221 -3.9097 2.00000 222 -3.8724 2.00000 223 -3.8600 2.00000 224 -3.8547 2.00000 225 -3.8359 2.00000 226 -3.8230 2.00000 227 -3.8149 2.00000 228 -3.8095 2.00000 229 -3.7771 2.00000 230 -3.7351 2.00000 231 -3.7306 2.00000 232 -3.7105 2.00000 233 -3.6722 2.00000 234 -3.6650 2.00000 235 -3.6504 2.00000 236 -3.6194 2.00000 237 -3.5986 2.00000 238 -3.5653 2.00000 239 -3.5384 2.00000 240 -3.5217 2.00000 241 -3.4902 2.00000 242 -3.4494 2.00000 243 -3.4290 2.00000 244 -3.3821 2.00000 245 -3.3620 2.00000 246 -3.3425 2.00000 247 -3.3347 2.00000 248 -3.3258 2.00000 249 -3.2941 2.00000 250 -3.2847 2.00000 251 -3.2701 2.00000 252 -3.2515 2.00000 253 -3.2068 2.00000 254 -3.2000 2.00000 255 -3.1709 2.00000 256 -3.1657 2.00000 257 -3.1317 2.00000 258 -3.1095 2.00000 259 -3.0837 2.00000 260 -3.0770 2.00000 261 -3.0648 2.00000 262 -3.0548 2.00000 263 -3.0355 2.00000 264 -3.0075 2.00000 265 -2.9883 2.00000 266 -2.9784 2.00000 267 -2.9465 2.00000 268 -2.9236 2.00000 269 -2.8777 2.00000 270 -2.8735 2.00000 271 -2.8021 2.00000 272 -2.7809 2.00000 273 -2.7280 2.00000 274 -2.6524 2.00000 275 -2.6275 2.00000 276 -2.5792 2.00000 277 -2.5100 2.00000 278 -2.4608 2.00000 279 -2.4575 2.00000 280 -1.3801 1.99954 281 2.8330 -0.00000 282 3.5661 -0.00000 283 3.6640 -0.00000 284 3.7295 -0.00000 285 3.9725 -0.00000 286 4.1791 0.00000 287 4.3326 0.00000 288 4.7472 0.00000 289 4.7600 0.00000 290 4.7746 0.00000 291 4.8306 0.00000 292 4.8604 0.00000 293 4.9152 0.00000 294 5.0884 0.00000 295 5.1613 0.00000 296 5.3114 0.00000 297 5.3730 0.00000 298 5.4555 0.00000 299 5.5534 0.00000 300 5.6315 0.00000 301 5.6726 0.00000 302 5.7330 0.00000 303 5.7719 0.00000 304 5.7877 0.00000 305 5.8129 0.00000 306 5.8916 0.00000 307 5.9842 0.00000 308 6.0651 0.00000 309 6.1016 0.00000 310 6.1329 0.00000 311 6.1566 0.00000 312 6.1817 0.00000 313 6.2537 0.00000 314 6.2919 0.00000 315 6.3035 0.00000 316 6.3699 0.00000 317 6.4110 0.00000 318 6.4405 0.00000 319 6.5101 0.00000 320 6.5355 0.00000 321 6.5551 0.00000 322 6.5919 0.00000 323 6.6277 0.00000 324 6.6533 0.00000 325 6.6681 0.00000 326 6.7136 0.00000 327 6.7423 0.00000 328 6.7638 0.00000 329 6.7897 0.00000 330 6.8135 0.00000 331 6.8294 0.00000 332 6.8597 0.00000 333 6.8697 0.00000 334 6.9071 0.00000 335 6.9326 0.00000 336 6.9449 0.00000 337 6.9679 0.00000 338 7.0042 0.00000 339 7.0698 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.4408 2.00000 2 -21.8833 2.00000 3 -21.8359 2.00000 4 -21.7493 2.00000 5 -21.7119 2.00000 6 -21.5669 2.00000 7 -21.5441 2.00000 8 -21.4893 2.00000 9 -21.4512 2.00000 10 -21.3611 2.00000 11 -21.3600 2.00000 12 -21.3359 2.00000 13 -21.2957 2.00000 14 -21.2850 2.00000 15 -21.2531 2.00000 16 -21.2264 2.00000 17 -21.2006 2.00000 18 -21.1143 2.00000 19 -21.0047 2.00000 20 -20.9702 2.00000 21 -20.8910 2.00000 22 -20.8636 2.00000 23 -20.7930 2.00000 24 -20.7658 2.00000 25 -20.7283 2.00000 26 -20.6871 2.00000 27 -20.6360 2.00000 28 -20.5887 2.00000 29 -20.5694 2.00000 30 -20.5346 2.00000 31 -20.4884 2.00000 32 -20.4631 2.00000 33 -20.4016 2.00000 34 -20.3622 2.00000 35 -20.3193 2.00000 36 -20.2612 2.00000 37 -20.2383 2.00000 38 -20.2313 2.00000 39 -20.2163 2.00000 40 -20.2077 2.00000 41 -20.1652 2.00000 42 -20.1256 2.00000 43 -20.0869 2.00000 44 -20.0425 2.00000 45 -20.0319 2.00000 46 -20.0197 2.00000 47 -19.9952 2.00000 48 -19.9694 2.00000 49 -19.9421 2.00000 50 -19.9347 2.00000 51 -19.9034 2.00000 52 -19.8964 2.00000 53 -19.8840 2.00000 54 -19.8658 2.00000 55 -19.8451 2.00000 56 -19.8392 2.00000 57 -19.8234 2.00000 58 -19.7856 2.00000 59 -19.7711 2.00000 60 -19.7666 2.00000 61 -19.7497 2.00000 62 -19.7364 2.00000 63 -19.6834 2.00000 64 -19.6601 2.00000 65 -19.6460 2.00000 66 -19.6235 2.00000 67 -19.6142 2.00000 68 -19.5850 2.00000 69 -19.4859 2.00000 70 -19.3414 2.00000 71 -11.5393 2.00000 72 -11.4350 2.00000 73 -11.2160 2.00000 74 -11.0483 2.00000 75 -10.8889 2.00000 76 -10.8698 2.00000 77 -10.7466 2.00000 78 -10.6612 2.00000 79 -10.5957 2.00000 80 -10.5207 2.00000 81 -10.5140 2.00000 82 -10.5015 2.00000 83 -10.4694 2.00000 84 -10.4506 2.00000 85 -9.9915 2.00000 86 -9.9427 2.00000 87 -9.9129 2.00000 88 -9.8616 2.00000 89 -9.4189 2.00000 90 -9.3508 2.00000 91 -9.3273 2.00000 92 -9.2629 2.00000 93 -9.2110 2.00000 94 -9.1874 2.00000 95 -9.1246 2.00000 96 -9.1058 2.00000 97 -9.0892 2.00000 98 -8.9182 2.00000 99 -8.8621 2.00000 100 -8.7302 2.00000 101 -8.6193 2.00000 102 -8.5585 2.00000 103 -8.4769 2.00000 104 -8.4606 2.00000 105 -8.4239 2.00000 106 -8.3938 2.00000 107 -8.3674 2.00000 108 -8.3567 2.00000 109 -8.3071 2.00000 110 -8.2104 2.00000 111 -8.1724 2.00000 112 -8.1309 2.00000 113 -8.0716 2.00000 114 -8.0183 2.00000 115 -7.9707 2.00000 116 -7.9449 2.00000 117 -7.9210 2.00000 118 -7.8708 2.00000 119 -7.8505 2.00000 120 -7.8388 2.00000 121 -7.8215 2.00000 122 -7.7933 2.00000 123 -7.7655 2.00000 124 -7.7445 2.00000 125 -7.7237 2.00000 126 -7.7161 2.00000 127 -7.6759 2.00000 128 -7.6413 2.00000 129 -7.6065 2.00000 130 -7.5995 2.00000 131 -7.5824 2.00000 132 -7.5146 2.00000 133 -7.4930 2.00000 134 -7.4079 2.00000 135 -7.3807 2.00000 136 -7.3594 2.00000 137 -7.3482 2.00000 138 -7.2357 2.00000 139 -7.2041 2.00000 140 -7.1651 2.00000 141 -6.9618 2.00000 142 -6.6687 2.00000 143 -6.1955 2.00000 144 -6.0348 2.00000 145 -5.9663 2.00000 146 -5.8797 2.00000 147 -5.7593 2.00000 148 -5.6730 2.00000 149 -5.6421 2.00000 150 -5.5986 2.00000 151 -5.5900 2.00000 152 -5.5649 2.00000 153 -5.5481 2.00000 154 -5.5338 2.00000 155 -5.5006 2.00000 156 -5.4726 2.00000 157 -5.4517 2.00000 158 -5.4129 2.00000 159 -5.4000 2.00000 160 -5.3824 2.00000 161 -5.3473 2.00000 162 -5.3201 2.00000 163 -5.2987 2.00000 164 -5.2439 2.00000 165 -5.2055 2.00000 166 -5.1778 2.00000 167 -5.1691 2.00000 168 -5.1480 2.00000 169 -5.1313 2.00000 170 -5.1045 2.00000 171 -5.0763 2.00000 172 -5.0610 2.00000 173 -5.0361 2.00000 174 -5.0150 2.00000 175 -4.9933 2.00000 176 -4.9587 2.00000 177 -4.9351 2.00000 178 -4.9218 2.00000 179 -4.9002 2.00000 180 -4.8553 2.00000 181 -4.8347 2.00000 182 -4.8084 2.00000 183 -4.7996 2.00000 184 -4.7769 2.00000 185 -4.7590 2.00000 186 -4.7419 2.00000 187 -4.7227 2.00000 188 -4.7013 2.00000 189 -4.6836 2.00000 190 -4.6736 2.00000 191 -4.6360 2.00000 192 -4.6332 2.00000 193 -4.5895 2.00000 194 -4.5705 2.00000 195 -4.5456 2.00000 196 -4.5143 2.00000 197 -4.4915 2.00000 198 -4.4712 2.00000 199 -4.4452 2.00000 200 -4.4107 2.00000 201 -4.3746 2.00000 202 -4.3512 2.00000 203 -4.3345 2.00000 204 -4.3192 2.00000 205 -4.2853 2.00000 206 -4.2599 2.00000 207 -4.2355 2.00000 208 -4.2066 2.00000 209 -4.1963 2.00000 210 -4.1544 2.00000 211 -4.1460 2.00000 212 -4.1277 2.00000 213 -4.1209 2.00000 214 -4.0937 2.00000 215 -4.0659 2.00000 216 -4.0556 2.00000 217 -4.0337 2.00000 218 -4.0087 2.00000 219 -3.9955 2.00000 220 -3.9836 2.00000 221 -3.9755 2.00000 222 -3.9304 2.00000 223 -3.9262 2.00000 224 -3.9181 2.00000 225 -3.8836 2.00000 226 -3.8486 2.00000 227 -3.8265 2.00000 228 -3.7914 2.00000 229 -3.7342 2.00000 230 -3.7226 2.00000 231 -3.6923 2.00000 232 -3.6883 2.00000 233 -3.6849 2.00000 234 -3.6589 2.00000 235 -3.6209 2.00000 236 -3.5934 2.00000 237 -3.5914 2.00000 238 -3.5714 2.00000 239 -3.5078 2.00000 240 -3.4698 2.00000 241 -3.4572 2.00000 242 -3.4394 2.00000 243 -3.4209 2.00000 244 -3.4072 2.00000 245 -3.4032 2.00000 246 -3.3372 2.00000 247 -3.3247 2.00000 248 -3.3204 2.00000 249 -3.2997 2.00000 250 -3.2641 2.00000 251 -3.2596 2.00000 252 -3.2388 2.00000 253 -3.2259 2.00000 254 -3.2055 2.00000 255 -3.1899 2.00000 256 -3.1683 2.00000 257 -3.1615 2.00000 258 -3.1326 2.00000 259 -3.1261 2.00000 260 -3.0985 2.00000 261 -3.0951 2.00000 262 -3.0682 2.00000 263 -3.0369 2.00000 264 -2.9902 2.00000 265 -2.9730 2.00000 266 -2.9484 2.00000 267 -2.9451 2.00000 268 -2.9154 2.00000 269 -2.8926 2.00000 270 -2.8735 2.00000 271 -2.8594 2.00000 272 -2.7649 2.00000 273 -2.7065 2.00000 274 -2.6723 2.00000 275 -2.6183 2.00000 276 -2.6076 2.00000 277 -2.4836 2.00000 278 -2.4755 2.00000 279 -2.4410 2.00000 280 -1.3806 2.00059 281 3.0276 -0.00000 282 3.2858 -0.00000 283 3.6272 -0.00000 284 3.6750 -0.00000 285 4.0776 -0.00000 286 4.1050 -0.00000 287 4.4241 0.00000 288 4.6374 0.00000 289 4.7626 0.00000 290 4.7797 0.00000 291 4.8088 0.00000 292 4.8320 0.00000 293 5.0670 0.00000 294 5.1453 0.00000 295 5.2586 0.00000 296 5.3067 0.00000 297 5.3801 0.00000 298 5.4838 0.00000 299 5.5271 0.00000 300 5.5895 0.00000 301 5.6535 0.00000 302 5.6651 0.00000 303 5.7420 0.00000 304 5.7935 0.00000 305 5.8827 0.00000 306 5.9016 0.00000 307 5.9317 0.00000 308 5.9982 0.00000 309 6.0285 0.00000 310 6.1068 0.00000 311 6.1882 0.00000 312 6.2482 0.00000 313 6.2906 0.00000 314 6.3080 0.00000 315 6.3899 0.00000 316 6.3940 0.00000 317 6.4185 0.00000 318 6.4632 0.00000 319 6.4651 0.00000 320 6.4890 0.00000 321 6.5278 0.00000 322 6.5344 0.00000 323 6.6121 0.00000 324 6.6361 0.00000 325 6.6542 0.00000 326 6.6720 0.00000 327 6.7305 0.00000 328 6.7586 0.00000 329 6.7799 0.00000 330 6.7942 0.00000 331 6.8063 0.00000 332 6.8351 0.00000 333 6.8510 0.00000 334 6.9351 0.00000 335 6.9393 0.00000 336 6.9787 0.00000 337 6.9957 0.00000 338 7.0281 0.00000 339 7.0592 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.4249 2.00000 2 -21.9244 2.00000 3 -21.7992 2.00000 4 -21.7216 2.00000 5 -21.6612 2.00000 6 -21.6388 2.00000 7 -21.5547 2.00000 8 -21.4968 2.00000 9 -21.4722 2.00000 10 -21.4388 2.00000 11 -21.3847 2.00000 12 -21.3602 2.00000 13 -21.3005 2.00000 14 -21.2804 2.00000 15 -21.2163 2.00000 16 -21.1720 2.00000 17 -21.1324 2.00000 18 -21.0999 2.00000 19 -21.0631 2.00000 20 -20.9682 2.00000 21 -20.9429 2.00000 22 -20.9004 2.00000 23 -20.8109 2.00000 24 -20.7739 2.00000 25 -20.7139 2.00000 26 -20.6626 2.00000 27 -20.6340 2.00000 28 -20.5643 2.00000 29 -20.5146 2.00000 30 -20.4858 2.00000 31 -20.4513 2.00000 32 -20.4200 2.00000 33 -20.3945 2.00000 34 -20.3781 2.00000 35 -20.3521 2.00000 36 -20.3109 2.00000 37 -20.2374 2.00000 38 -20.1999 2.00000 39 -20.1667 2.00000 40 -20.1155 2.00000 41 -20.1085 2.00000 42 -20.1031 2.00000 43 -20.0886 2.00000 44 -20.0636 2.00000 45 -20.0562 2.00000 46 -20.0486 2.00000 47 -20.0217 2.00000 48 -19.9914 2.00000 49 -19.9735 2.00000 50 -19.9442 2.00000 51 -19.9310 2.00000 52 -19.9123 2.00000 53 -19.8864 2.00000 54 -19.8703 2.00000 55 -19.8486 2.00000 56 -19.8353 2.00000 57 -19.8243 2.00000 58 -19.7920 2.00000 59 -19.7694 2.00000 60 -19.7529 2.00000 61 -19.7421 2.00000 62 -19.7378 2.00000 63 -19.7329 2.00000 64 -19.7179 2.00000 65 -19.6335 2.00000 66 -19.6142 2.00000 67 -19.6080 2.00000 68 -19.5827 2.00000 69 -19.4851 2.00000 70 -19.3414 2.00000 71 -11.3920 2.00000 72 -11.2151 2.00000 73 -11.1534 2.00000 74 -11.0948 2.00000 75 -11.0646 2.00000 76 -10.8930 2.00000 77 -10.8404 2.00000 78 -10.8230 2.00000 79 -10.7534 2.00000 80 -10.6999 2.00000 81 -10.4985 2.00000 82 -10.4225 2.00000 83 -10.3248 2.00000 84 -10.2923 2.00000 85 -10.0197 2.00000 86 -9.9765 2.00000 87 -9.8490 2.00000 88 -9.7218 2.00000 89 -9.5420 2.00000 90 -9.4611 2.00000 91 -9.4331 2.00000 92 -9.2739 2.00000 93 -9.2426 2.00000 94 -9.1269 2.00000 95 -9.0786 2.00000 96 -8.9825 2.00000 97 -8.9269 2.00000 98 -8.8479 2.00000 99 -8.7898 2.00000 100 -8.7583 2.00000 101 -8.7118 2.00000 102 -8.6940 2.00000 103 -8.6035 2.00000 104 -8.4705 2.00000 105 -8.4444 2.00000 106 -8.4218 2.00000 107 -8.3497 2.00000 108 -8.3211 2.00000 109 -8.3147 2.00000 110 -8.2175 2.00000 111 -8.1609 2.00000 112 -8.0654 2.00000 113 -7.9857 2.00000 114 -7.9817 2.00000 115 -7.9618 2.00000 116 -7.9345 2.00000 117 -7.9140 2.00000 118 -7.9046 2.00000 119 -7.8734 2.00000 120 -7.8466 2.00000 121 -7.8160 2.00000 122 -7.8059 2.00000 123 -7.7739 2.00000 124 -7.7635 2.00000 125 -7.7244 2.00000 126 -7.6882 2.00000 127 -7.6790 2.00000 128 -7.6472 2.00000 129 -7.6376 2.00000 130 -7.6054 2.00000 131 -7.5863 2.00000 132 -7.5079 2.00000 133 -7.5016 2.00000 134 -7.4469 2.00000 135 -7.3908 2.00000 136 -7.3769 2.00000 137 -7.3726 2.00000 138 -7.2052 2.00000 139 -7.1870 2.00000 140 -7.1522 2.00000 141 -6.9555 2.00000 142 -6.7132 2.00000 143 -6.1190 2.00000 144 -6.0378 2.00000 145 -5.9372 2.00000 146 -5.8478 2.00000 147 -5.7519 2.00000 148 -5.7358 2.00000 149 -5.6638 2.00000 150 -5.6169 2.00000 151 -5.5983 2.00000 152 -5.5588 2.00000 153 -5.5455 2.00000 154 -5.5057 2.00000 155 -5.4979 2.00000 156 -5.4977 2.00000 157 -5.4338 2.00000 158 -5.4031 2.00000 159 -5.3727 2.00000 160 -5.3338 2.00000 161 -5.3079 2.00000 162 -5.3035 2.00000 163 -5.2764 2.00000 164 -5.2521 2.00000 165 -5.2304 2.00000 166 -5.2228 2.00000 167 -5.1980 2.00000 168 -5.1689 2.00000 169 -5.1550 2.00000 170 -5.1280 2.00000 171 -5.1105 2.00000 172 -5.0848 2.00000 173 -5.0476 2.00000 174 -5.0099 2.00000 175 -4.9898 2.00000 176 -4.9318 2.00000 177 -4.9163 2.00000 178 -4.9043 2.00000 179 -4.8782 2.00000 180 -4.8525 2.00000 181 -4.8347 2.00000 182 -4.8190 2.00000 183 -4.8089 2.00000 184 -4.8015 2.00000 185 -4.7651 2.00000 186 -4.7542 2.00000 187 -4.7377 2.00000 188 -4.7164 2.00000 189 -4.6771 2.00000 190 -4.6624 2.00000 191 -4.6463 2.00000 192 -4.6185 2.00000 193 -4.5735 2.00000 194 -4.5598 2.00000 195 -4.5296 2.00000 196 -4.4713 2.00000 197 -4.4462 2.00000 198 -4.4374 2.00000 199 -4.4115 2.00000 200 -4.3955 2.00000 201 -4.3669 2.00000 202 -4.3355 2.00000 203 -4.3340 2.00000 204 -4.2976 2.00000 205 -4.2646 2.00000 206 -4.2553 2.00000 207 -4.2261 2.00000 208 -4.2061 2.00000 209 -4.1879 2.00000 210 -4.1872 2.00000 211 -4.1780 2.00000 212 -4.1494 2.00000 213 -4.1424 2.00000 214 -4.1348 2.00000 215 -4.1054 2.00000 216 -4.0516 2.00000 217 -4.0288 2.00000 218 -4.0019 2.00000 219 -3.9721 2.00000 220 -3.9559 2.00000 221 -3.9440 2.00000 222 -3.9236 2.00000 223 -3.8949 2.00000 224 -3.8900 2.00000 225 -3.8669 2.00000 226 -3.8582 2.00000 227 -3.8175 2.00000 228 -3.8094 2.00000 229 -3.7796 2.00000 230 -3.7721 2.00000 231 -3.7194 2.00000 232 -3.7153 2.00000 233 -3.7012 2.00000 234 -3.6749 2.00000 235 -3.6666 2.00000 236 -3.6265 2.00000 237 -3.5981 2.00000 238 -3.5602 2.00000 239 -3.5532 2.00000 240 -3.5247 2.00000 241 -3.4996 2.00000 242 -3.4665 2.00000 243 -3.4156 2.00000 244 -3.3938 2.00000 245 -3.3798 2.00000 246 -3.3343 2.00000 247 -3.3190 2.00000 248 -3.3022 2.00000 249 -3.2677 2.00000 250 -3.2481 2.00000 251 -3.2346 2.00000 252 -3.2167 2.00000 253 -3.2078 2.00000 254 -3.1842 2.00000 255 -3.1804 2.00000 256 -3.1557 2.00000 257 -3.1358 2.00000 258 -3.1266 2.00000 259 -3.1102 2.00000 260 -3.0965 2.00000 261 -3.0658 2.00000 262 -3.0565 2.00000 263 -3.0341 2.00000 264 -2.9888 2.00000 265 -2.9768 2.00000 266 -2.9555 2.00000 267 -2.9349 2.00000 268 -2.9255 2.00000 269 -2.8911 2.00000 270 -2.8779 2.00000 271 -2.8721 2.00000 272 -2.7971 2.00000 273 -2.7229 2.00000 274 -2.7152 2.00000 275 -2.5695 2.00000 276 -2.5521 2.00000 277 -2.5313 2.00000 278 -2.4962 2.00000 279 -2.4862 2.00000 280 -1.3803 1.99994 281 3.2450 -0.00000 282 3.5328 -0.00000 283 4.0075 -0.00000 284 4.0535 -0.00000 285 4.0910 -0.00000 286 4.1132 0.00000 287 4.1322 0.00000 288 4.2011 0.00000 289 4.4250 0.00000 290 4.4791 0.00000 291 4.6527 0.00000 292 4.6833 0.00000 293 4.8259 0.00000 294 4.9875 0.00000 295 5.1055 0.00000 296 5.2154 0.00000 297 5.3083 0.00000 298 5.3786 0.00000 299 5.4813 0.00000 300 5.6161 0.00000 301 5.6491 0.00000 302 5.6669 0.00000 303 5.7276 0.00000 304 5.8407 0.00000 305 5.9830 0.00000 306 6.0057 0.00000 307 6.1202 0.00000 308 6.1277 0.00000 309 6.2006 0.00000 310 6.2654 0.00000 311 6.2772 0.00000 312 6.3226 0.00000 313 6.3335 0.00000 314 6.3716 0.00000 315 6.3982 0.00000 316 6.4660 0.00000 317 6.4787 0.00000 318 6.5150 0.00000 319 6.5402 0.00000 320 6.5614 0.00000 321 6.5867 0.00000 322 6.6351 0.00000 323 6.6830 0.00000 324 6.7142 0.00000 325 6.7198 0.00000 326 6.7551 0.00000 327 6.7604 0.00000 328 6.7844 0.00000 329 6.8103 0.00000 330 6.8641 0.00000 331 6.8881 0.00000 332 6.8985 0.00000 333 6.9172 0.00000 334 6.9378 0.00000 335 6.9497 0.00000 336 6.9837 0.00000 337 6.9945 0.00000 338 6.9988 0.00000 339 7.0719 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002 26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003 -0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000 -0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000 -0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988 -0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000 -0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001 -0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907 total augmentation occupancy for first ion, spin component: 1 13.356 -7.077 0.200 0.017 0.073 -0.082 -0.008 -0.032 -7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019 0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046 0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010 0.073 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964 -0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017 -0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003 -0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57518.93555 57463.39028-69121.47577 -97.91192 437.39957 -164.24988 Hartree 67459.80631 67167.02368-56839.02029 -5.94471 464.15096 -107.65013 E(xc) -2610.92727 -2609.44394 -2611.05198 0.53588 -0.15340 -0.35044 Local ************************118058.26560 105.98938 -920.49645 242.46838 n-local -800.44495 -795.40163 -780.49870 -10.78711 -4.18658 -0.09626 augment 335.36789 332.20246 329.61044 1.11091 1.57495 1.88204 Kinetic 10531.13954 10479.46043 10439.03495 14.96753 23.76511 26.67935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1149167 -24.6709238 -41.5385505 7.9599622 2.0541593 -1.3169425 in kB -13.0471172 -17.7690265 -29.9177936 5.7330962 1.4794910 -0.9485168 external PRESSURE = -20.2446458 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.486E+01 0.111E+02 0.734E+02 -.439E+01 -.103E+02 -.732E+02 -.449E+00 -.746E+00 -.395E-01 -.249E-04 -.120E-03 -.252E-03 0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.774E-01 -.258E+00 -.309E+00 -.157E-04 -.554E-04 0.170E-03 0.448E+02 0.563E+02 -.459E+03 -.448E+02 -.574E+02 0.458E+03 0.203E-02 0.104E+01 0.327E+00 0.112E-04 -.298E-03 0.429E-03 0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.822E-04 -.322E-04 0.165E-03 0.184E+02 0.482E-01 -.775E+02 -.156E+02 0.135E+01 0.781E+02 -.291E+01 -.870E+00 -.115E+01 -.991E-04 -.663E-04 -.461E-03 0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.981E-01 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.703E-04 -.347E-04 0.379E-03 -.619E+01 0.449E+01 -.214E+03 -.381E+00 -.168E+01 0.215E+03 0.657E+01 -.284E+01 -.912E+00 0.823E-04 -.142E-03 -.113E-03 -.416E+00 -.188E+00 0.740E+02 0.286E+00 -.348E-01 -.737E+02 0.194E-01 -.117E-01 0.107E-01 -.162E-06 0.672E-04 -.221E-03 -.318E+00 0.558E+01 0.227E+03 0.185E+00 -.523E+01 -.227E+03 0.103E+00 -.347E+00 -.266E+00 0.307E-05 -.351E-05 0.211E-03 0.258E+02 -.653E+02 -.451E+03 -.278E+02 0.642E+02 0.450E+03 0.199E+01 0.968E+00 0.542E+00 0.612E-04 0.370E-03 0.836E-03 0.329E+01 -.146E+02 0.509E+03 -.351E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.777E-04 0.216E-03 0.288E-04 0.953E+01 0.308E+01 -.104E+03 -.902E+01 -.354E+01 0.103E+03 -.964E-01 0.263E+00 0.949E+00 -.153E-03 0.521E-04 -.209E-03 0.661E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.764E-01 -.197E-01 0.373E+00 -.686E-04 0.125E-03 0.350E-03 0.252E+01 0.231E+02 -.271E+03 -.214E+01 -.217E+02 0.272E+03 -.371E+00 -.135E+01 -.151E+01 -.147E-04 0.755E-04 0.304E-04 -.408E+01 -.161E+01 0.814E+02 0.414E+01 0.116E+01 -.818E+02 -.335E-01 0.411E+00 0.260E+00 0.597E-04 -.929E-04 -.181E-03 -.651E+01 0.635E+01 0.227E+03 0.651E+01 -.607E+01 -.227E+03 0.693E-01 -.316E+00 0.247E+00 -.492E-05 -.298E-04 0.185E-03 -.461E+02 0.863E+02 -.496E+03 0.433E+02 -.825E+02 0.493E+03 0.285E+01 -.384E+01 0.258E+01 -.142E-04 -.218E-03 0.274E-03 -.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.439E+00 -.281E+01 0.157E+01 0.365E-04 -.989E-04 0.280E-03 0.911E+00 -.171E+02 -.649E+02 -.166E+01 0.183E+02 0.644E+02 0.486E+00 -.364E+00 0.300E+00 0.856E-04 -.123E-03 -.448E-03 -.125E+01 0.710E+00 0.381E+03 0.129E+01 -.679E+00 -.380E+03 -.296E-01 0.363E-01 -.336E+00 -.277E-04 -.405E-04 0.403E-03 -.120E+02 -.244E+02 -.230E+03 0.146E+02 0.240E+02 0.228E+03 -.266E+01 0.461E+00 0.164E+01 -.215E-04 -.876E-04 -.141E-03 -.256E+01 -.856E+01 0.743E+02 0.238E+01 0.756E+01 -.740E+02 0.120E+00 0.919E+00 -.198E+00 0.661E-04 0.120E-03 -.251E-03 -.200E-01 0.450E+01 0.232E+03 0.398E+00 -.428E+01 -.232E+03 -.305E+00 -.205E+00 0.237E+00 -.412E-04 0.294E-04 0.196E-03 -.394E+02 -.692E+02 -.479E+03 0.349E+02 0.709E+02 0.483E+03 0.439E+01 -.178E+01 -.342E+01 0.170E-04 0.193E-03 0.707E-03 -.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.159E+01 0.166E-04 0.168E-03 0.170E-03 -.337E+01 0.467E+01 -.103E+03 0.231E+01 -.618E+01 0.102E+03 0.143E+01 0.859E+00 0.240E+01 0.863E-04 0.446E-04 -.307E-03 -.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.365E+00 -.626E-01 -.403E-04 0.125E-03 0.423E-03 -.240E+02 0.126E+02 -.281E+03 0.216E+02 -.138E+02 0.280E+03 0.244E+01 0.113E+01 0.955E+00 0.203E-04 0.780E-04 -.909E-04 -.243E+02 0.225E+02 -.558E+03 0.275E+02 -.218E+02 0.556E+03 -.318E+01 -.667E+00 0.223E+01 -.802E-05 0.140E-03 0.741E-03 -.639E+01 0.640E+02 -.575E+03 0.410E+01 -.632E+02 0.572E+03 0.233E+01 -.872E+00 0.292E+01 -.248E-04 -.189E-03 0.628E-03 0.155E+02 -.131E+02 -.562E+03 -.135E+02 0.151E+02 0.562E+03 -.234E+01 -.182E+01 0.885E-01 -.193E-03 0.320E-03 0.995E-03 0.769E+02 -.486E+02 0.902E+03 -.967E+02 0.417E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.108E-03 -.316E-03 -.252E-03 0.520E+02 -.244E+02 -.116E+03 -.624E+02 0.366E+02 0.129E+03 0.102E+02 -.122E+02 -.128E+02 -.237E-03 -.231E-03 -.464E-03 0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.255E+00 -.509E-05 -.927E-04 0.506E-03 0.944E+02 0.971E+02 -.345E+03 -.105E+03 -.107E+03 0.326E+03 0.104E+02 0.971E+01 0.190E+02 -.758E-04 -.565E-03 0.274E-03 -.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.611E-04 -.132E-03 -.384E-03 -.615E+02 -.289E+02 0.698E+02 0.800E+02 0.386E+02 -.788E+02 -.184E+02 -.979E+01 0.894E+01 -.140E-03 -.221E-03 -.610E-03 -.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.711E-01 0.235E-05 -.119E-03 0.554E-03 0.301E+02 -.271E+02 -.618E+03 -.221E+02 0.143E+02 0.633E+03 -.800E+01 0.129E+02 -.154E+02 0.902E-05 0.294E-03 0.736E-03 0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.436E+01 -.583E-04 -.540E-05 0.581E-03 0.638E+02 -.112E+02 -.912E+02 -.777E+02 0.851E+01 0.758E+02 0.135E+02 0.204E+01 0.166E+02 0.225E-03 -.781E-04 -.809E-03 0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.108E-03 -.929E-04 0.500E-03 0.473E+02 -.935E+02 -.325E+03 -.520E+02 0.111E+03 0.341E+03 0.469E+01 -.180E+02 -.158E+02 -.161E-03 -.949E-04 -.458E-03 -.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.899E+01 0.148E-04 -.969E-04 -.151E-03 0.794E+02 0.867E+02 -.866E+03 -.823E+02 -.708E+02 0.897E+03 0.285E+01 -.158E+02 -.312E+02 0.268E-03 -.608E-03 0.866E-03 -.255E+02 -.454E+02 0.302E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.787E-04 -.208E-03 0.527E-04 -.550E+02 0.108E+03 -.954E+03 0.588E+02 -.116E+03 0.976E+03 -.381E+01 0.732E+01 -.225E+02 0.810E-04 0.219E-04 0.749E-03 0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.253E-03 -.346E-03 0.111E-03 0.729E+02 -.459E+02 -.696E+02 -.882E+02 0.551E+02 0.789E+02 0.150E+02 -.897E+01 -.985E+01 -.120E-03 0.233E-03 -.581E-03 0.103E+03 -.247E+00 0.455E+03 -.127E+03 -.122E+01 -.454E+03 0.241E+02 0.151E+01 -.445E+00 0.469E-04 0.126E-03 0.556E-03 -.639E+02 -.154E+02 -.447E+03 0.808E+02 0.388E+01 0.436E+03 -.168E+02 0.115E+02 0.112E+02 0.775E-05 0.579E-03 0.429E-03 -.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.142E-03 0.388E-03 -.602E-03 -.520E+02 -.407E+02 0.577E+02 0.665E+02 0.513E+02 -.686E+02 -.146E+02 -.104E+02 0.110E+02 -.179E-03 0.214E-03 -.275E-03 -.892E+02 0.392E+01 0.446E+03 0.111E+03 -.565E+01 -.446E+03 -.219E+02 0.170E+01 -.194E+00 -.108E-04 0.483E-04 0.591E-03 -.667E+02 0.783E+02 -.698E+03 0.875E+02 -.858E+02 0.714E+03 -.207E+02 0.742E+01 -.165E+02 -.108E-03 -.175E-03 0.663E-03 0.984E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.247E+01 -.732E-04 0.290E-03 0.516E-03 0.485E+02 0.330E+02 -.146E+03 -.605E+02 -.369E+02 0.128E+03 0.121E+02 0.373E+01 0.173E+02 0.125E-03 0.117E-03 -.334E-03 0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.138E-03 0.161E-03 0.394E-03 0.573E+02 0.155E+02 -.405E+03 -.689E+02 -.138E+02 0.421E+03 0.116E+02 -.174E+01 -.165E+02 -.124E-03 0.133E-03 -.148E-03 -.356E+02 0.762E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.501E-04 0.106E-03 -.201E-03 -.412E+02 -.395E+02 0.344E+03 0.521E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.667E-04 0.474E-04 0.203E-03 -.867E+02 -.527E+02 -.958E+03 0.948E+02 0.594E+02 0.983E+03 -.807E+01 -.665E+01 -.251E+02 0.132E-03 0.396E-03 0.146E-02 0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.377E-04 -.283E-03 -.956E-04 0.530E+02 -.165E+02 -.117E+03 -.661E+02 0.303E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.239E-03 -.248E-03 -.567E-03 0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.926E-04 -.841E-04 0.673E-03 -.218E+02 0.108E+03 -.353E+03 0.114E+02 -.122E+03 0.335E+03 0.104E+02 0.141E+02 0.186E+02 0.208E-03 -.431E-03 -.117E-03 -.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.245E-03 -.211E-03 -.150E-03 -.790E+02 -.458E+02 0.117E+03 0.970E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.817E-04 -.174E-03 -.582E-03 -.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.230E-04 -.110E-03 0.375E-03 -.808E+02 -.104E+03 -.499E+03 0.917E+02 0.127E+03 0.493E+03 -.109E+02 -.234E+02 0.616E+01 -.159E-03 -.651E-04 0.460E-03 0.160E+00 0.701E+02 0.696E+03 0.269E+00 -.869E+02 -.699E+03 -.376E+00 0.168E+02 0.367E+01 0.807E-04 -.675E-04 0.529E-03 0.765E+01 0.630E+02 -.129E+03 -.120E+02 -.792E+02 0.115E+03 0.547E+01 0.159E+02 0.124E+02 -.254E-03 -.267E-03 -.333E-03 0.542E+01 -.822E+02 0.642E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.364E-04 -.148E-03 0.644E-03 -.964E+01 -.144E+03 -.320E+03 0.222E+01 0.165E+03 0.333E+03 0.743E+01 -.211E+02 -.136E+02 0.228E-03 0.273E-04 -.428E-03 -.313E+02 0.591E+02 0.146E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.298E-04 -.484E-04 -.339E-04 0.128E+02 0.207E+03 -.910E+03 -.189E+02 -.231E+03 0.926E+03 0.612E+01 0.240E+02 -.157E+02 -.191E-03 -.543E-03 0.860E-03 -.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.906E+01 0.817E-04 -.168E-03 0.846E-04 0.736E+02 0.108E+03 -.100E+04 -.870E+02 -.110E+03 0.103E+04 0.133E+02 0.134E+01 -.297E+02 0.310E-04 -.600E-03 0.134E-02 0.701E+02 -.465E+02 0.904E+03 -.923E+02 0.407E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.565E-04 -.369E-03 0.252E-03 0.470E+02 -.596E+02 -.111E+03 -.581E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.271E-03 0.228E-03 -.738E-03 0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.512E-04 0.722E-04 0.743E-03 -.349E+02 0.557E+01 -.495E+03 0.394E+02 -.209E+02 0.484E+03 -.445E+01 0.154E+02 0.107E+02 -.112E-03 0.457E-03 0.591E-03 -.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.135E-03 0.394E-03 -.246E-03 -.599E+02 -.360E+02 0.803E+02 0.750E+02 0.480E+02 -.934E+02 -.151E+02 -.119E+02 0.130E+02 0.916E-05 0.165E-03 -.212E-03 -.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.956E-05 0.132E-03 0.450E-03 -.106E+03 0.579E+02 -.652E+03 0.124E+03 -.660E+02 0.659E+03 -.182E+02 0.803E+01 -.776E+01 0.112E-04 -.298E-03 0.260E-03 0.467E+01 0.491E+02 0.701E+03 -.473E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.960E-04 0.368E-03 0.410E-03 0.431E+02 0.627E+02 -.179E+03 -.567E+02 -.770E+02 0.163E+03 0.129E+02 0.148E+02 0.173E+02 -.443E-04 0.260E-03 -.488E-03 0.109E+01 -.922E+02 0.654E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.522E-04 0.172E-03 0.502E-03 0.254E+02 0.179E+02 -.389E+03 -.357E+02 -.116E+02 0.402E+03 0.103E+02 -.627E+01 -.124E+02 0.114E-03 0.235E-05 -.241E-03 -.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.723E-04 0.124E-03 -.655E-04 0.348E+02 -.907E+02 -.620E+03 -.446E+02 0.897E+02 0.596E+03 0.980E+01 0.978E+00 0.241E+02 0.654E-04 0.622E-03 0.133E-02 -.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.626E-04 0.932E-04 0.219E-03 0.929E+02 -.136E+03 -.873E+03 -.105E+03 0.149E+03 0.893E+03 0.127E+02 -.134E+02 -.194E+02 -.241E-03 0.628E-03 0.160E-02 -.145E+02 0.919E+02 -.958E+03 0.207E+02 -.970E+02 0.976E+03 -.616E+01 0.515E+01 -.186E+02 -.187E-03 0.104E-03 0.146E-02 0.152E+01 0.141E+02 -.478E+03 -.239E+02 0.575E+01 0.470E+03 0.224E+02 -.199E+02 0.785E+01 0.100E-03 -.341E-03 0.411E-03 -.773E+02 -.157E+03 -.949E+03 0.103E+03 0.149E+03 0.977E+03 -.260E+02 0.753E+01 -.279E+02 -.225E-03 -.152E-03 0.769E-03 -.890E+02 0.984E+01 -.929E+03 0.110E+03 0.216E+02 0.939E+03 -.209E+02 -.314E+02 -.101E+02 -.596E-04 0.108E-03 0.173E-02 0.997E+02 -.154E+03 -.714E+03 -.113E+03 0.178E+03 0.689E+03 0.131E+02 -.240E+02 0.257E+02 0.195E-03 0.507E-03 0.154E-02 -.237E+02 -.340E+02 -.917E+03 -.459E+01 0.458E+02 0.938E+03 0.282E+02 -.117E+02 -.214E+02 -.266E-03 0.361E-03 0.115E-02 0.103E+03 -.101E+03 -.680E+03 -.128E+03 0.119E+03 0.715E+03 0.254E+02 -.178E+02 -.356E+02 -.653E-03 0.435E-03 0.859E-03 -.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.252E-05 -.410E-04 -.459E-04 -.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.483E-05 -.331E-04 -.115E-03 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.204E-04 -.794E-05 -.267E-04 -.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.205E-04 0.676E-04 -.219E-03 -.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.152E-04 -.125E-04 -.189E-04 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.791E-05 -.605E-04 -.278E-04 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.137E-04 0.312E-05 0.134E-04 -.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.111E-04 0.738E-04 -.116E-03 -.351E+02 0.373E+02 -.269E+02 0.410E+02 -.402E+02 0.225E+02 -.586E+01 0.282E+01 0.434E+01 -.183E-04 -.434E-04 0.232E-04 0.458E+02 0.544E+02 -.970E+02 -.516E+02 -.590E+02 0.936E+02 0.583E+01 0.463E+01 0.331E+01 -.893E-05 -.108E-03 0.759E-04 0.467E+02 -.765E+02 -.146E+03 -.517E+02 0.832E+02 0.146E+03 0.494E+01 -.667E+01 0.453E+00 -.858E-04 -.178E-04 0.140E-03 -.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.573E+00 0.472E-04 -.545E-04 0.275E-03 0.330E+02 -.174E+01 -.203E+03 -.370E+02 -.915E+00 0.209E+03 0.406E+01 0.263E+01 -.678E+01 -.237E-06 0.575E-04 0.366E-03 -.881E+02 0.923E+01 -.164E+03 0.961E+02 -.101E+02 0.167E+03 -.796E+01 0.895E+00 -.229E+01 -.437E-04 0.750E-04 0.127E-03 -.551E+02 0.240E+02 -.123E+03 0.622E+02 -.279E+02 0.124E+03 -.713E+01 0.396E+01 -.642E+00 -.162E-03 0.846E-04 0.121E-03 0.351E+02 -.246E+02 -.551E+02 -.368E+02 0.248E+02 0.474E+02 0.181E+01 -.257E+00 0.789E+01 -.611E-04 0.663E-04 0.278E-03 ----------------------------------------------------------------------------------------------- -.138E+03 -.197E+02 0.103E+03 -.497E-12 -.107E-12 0.796E-12 0.138E+03 0.197E+02 -.103E+03 -.586E-03 0.966E-03 0.252E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.015157 0.083275 0.070238 3.65212 1.18156 7.18930 -0.085513 -0.053487 -0.081791 2.94442 0.85258 14.25420 0.008044 -0.008200 -0.001947 0.98910 3.84707 3.50002 -0.006920 -0.017755 -0.035118 0.92085 3.69558 10.83033 -0.043946 0.525351 -0.579388 3.43530 3.58730 5.34971 -0.010982 0.012127 -0.085733 3.37322 3.35465 12.55996 0.001091 -0.025622 0.002963 1.26609 6.12413 8.94221 -0.111946 -0.234759 0.230560 3.70954 6.05660 7.17783 -0.031189 0.002704 0.034646 3.23589 5.73344 14.49285 -0.009633 -0.052251 -0.039475 1.11662 8.70475 3.42756 0.000976 -0.009217 -0.043082 0.87078 8.50959 10.85368 0.410994 -0.201968 -0.032318 3.51474 8.46827 5.34655 -0.020117 -0.031031 -0.094934 3.38716 8.16196 12.63726 0.000067 0.075492 -0.031199 6.09869 1.66134 9.05363 0.033711 -0.040590 -0.230184 8.48284 0.93746 7.21389 0.068729 -0.035973 -0.116900 7.93812 1.18078 14.44813 -0.010505 0.011287 0.027181 5.82459 3.56938 3.47336 0.043795 -0.007760 -0.015762 5.85726 4.11193 10.79327 -0.260588 0.855294 -0.186363 8.26296 3.36034 5.36980 0.008904 0.067217 -0.090396 8.18666 3.43598 12.55406 0.014504 0.009782 0.010435 6.17059 6.58832 9.01652 -0.061333 -0.081235 0.103714 8.54518 5.86533 7.14066 0.072050 0.014759 0.011973 7.97031 6.38164 15.21899 -0.059709 -0.035644 0.000742 5.89578 8.44666 3.45139 0.049304 -0.008850 0.000826 5.76001 8.98597 10.84576 0.372023 -0.651829 0.560282 8.36136 8.25931 5.29831 0.010807 0.003950 -0.109586 8.21553 8.33425 12.75303 0.011801 0.002277 0.017749 9.40635 3.75843 15.25853 0.008358 -0.008255 -0.023876 5.29337 2.10486 15.16986 0.037758 0.003629 -0.017826 5.51914 5.01166 16.25262 -0.323650 0.114357 -0.234523 0.70693 0.14143 2.41478 -0.017059 -0.015091 0.022560 0.80354 0.27316 10.26625 -0.112536 -0.011555 -0.030146 2.94701 2.33916 6.28181 0.005232 0.007548 0.036698 2.90178 1.80785 12.92552 -0.015291 0.036475 -0.033956 1.51405 2.61122 2.51433 0.000531 0.037635 0.011779 1.53129 2.68814 9.71572 -0.029945 -0.171774 -0.067076 4.08418 4.76374 6.26957 0.020766 -0.068127 -0.005396 3.51797 4.23682 13.93425 -0.009369 0.040740 -0.016589 4.54227 3.00340 4.30632 0.032359 -0.020487 0.012151 4.37915 3.64663 11.25426 -0.494725 -0.669422 1.161814 2.17960 4.23687 4.54798 -0.037798 0.019953 0.021230 1.95064 3.96710 12.01928 0.021417 0.005235 0.011985 2.61443 0.67776 8.34077 0.026522 -0.005348 -0.013634 1.47948 0.66438 14.94002 -0.015439 0.004356 0.003992 0.14594 1.40314 7.86828 -0.036434 0.026152 -0.021528 8.74189 2.23367 15.43032 -0.003912 -0.002004 0.010924 0.50429 5.06347 2.56386 -0.008849 -0.017535 0.023913 0.70026 5.12930 10.09721 -0.298445 0.180339 -0.495139 3.01379 7.22496 6.27768 -0.013026 0.050342 -0.007015 3.72858 6.70755 13.26758 0.046949 -0.009375 -0.000316 1.62502 7.42434 2.49227 0.003263 0.006847 0.024445 1.41301 7.57706 9.64875 -0.041170 0.134493 0.031973 4.11910 9.66193 6.27926 0.020819 -0.023657 0.026143 3.68242 9.21076 13.84578 0.001399 -0.029552 -0.022930 4.65353 7.88023 4.34164 0.015159 0.004347 0.032568 4.29534 8.47306 11.32413 0.109256 -0.092714 0.063771 2.28489 9.10392 4.49575 -0.011953 0.025610 0.035372 1.83725 8.39004 12.16745 0.043584 -0.061470 0.009830 2.70938 5.61923 8.39061 0.068531 0.019683 -0.070156 0.28934 6.25201 7.65414 -0.016421 0.065541 -0.080983 8.93296 5.20150 15.92813 0.030794 -0.002964 0.022123 5.44646 9.61874 2.44216 0.012181 -0.010929 0.014672 5.61774 0.77526 10.33697 0.069643 -0.056235 0.256618 7.97477 1.89250 6.00260 -0.026049 0.023733 0.041911 7.65984 1.95667 13.02989 0.007795 0.031695 -0.020861 6.34807 2.30089 2.53032 -0.009567 0.026404 0.007410 6.42912 3.15709 9.60395 0.086141 -0.053302 0.202117 8.57548 4.32833 6.63677 -0.010886 -0.087134 -0.031519 9.02408 4.16073 13.72286 0.015293 -0.010796 -0.014140 9.51132 3.20221 4.34874 0.052153 -0.032332 0.004499 9.23204 3.17467 11.40587 1.088038 -0.332895 -1.724702 6.98899 3.94268 4.55149 -0.044597 0.013007 0.015344 6.89339 4.23867 12.04738 0.002578 0.001338 -0.001080 7.40348 0.94330 8.42361 -0.097771 0.025361 0.085893 6.50528 0.96231 15.23375 0.030573 -0.029132 -0.022449 4.96210 1.80524 7.91040 0.077693 0.018246 0.095439 3.83302 1.48122 15.49370 -0.033955 0.006684 -0.011481 5.40975 4.75821 2.47045 -0.008141 -0.002307 -0.007592 5.73783 5.63544 10.25661 -0.194520 0.061423 -0.330359 8.05979 6.77225 5.88408 -0.032602 0.040509 0.008609 8.22286 6.99052 13.69935 0.041518 0.013025 -0.019264 6.38818 7.16377 2.51243 0.008901 0.017953 0.014497 6.32809 8.08806 9.62085 -0.011709 0.128062 -0.046440 8.67768 9.19784 6.59030 0.012202 -0.021634 0.022476 8.64759 9.53007 13.90705 0.015307 -0.020005 -0.014941 9.60864 8.12604 4.27782 0.060334 -0.026598 0.023898 9.13650 8.06737 11.37972 -0.671200 0.459758 1.605045 7.09137 8.85605 4.48321 -0.051004 0.036896 0.003391 6.76737 8.82102 12.15893 0.007199 0.000350 0.000173 7.57319 6.05444 8.42243 -0.024374 -0.005363 -0.000382 6.51312 5.65522 15.13093 0.059039 0.003996 -0.103214 5.07830 6.63346 7.82361 0.012022 0.022397 -0.042332 4.07010 5.72318 15.92406 0.236841 -0.106596 0.063059 5.56394 3.37557 16.13534 0.054081 -0.041574 -0.029964 5.25146 2.54164 13.57512 -0.009596 -0.038068 -0.048216 8.05794 7.55943 16.35148 0.004296 -0.006703 0.005062 1.18236 3.57601 15.79750 0.000817 -0.009156 -0.001308 1.72636 6.26058 14.80627 -0.059046 0.073907 -0.001342 5.94313 5.36870 17.79079 -0.105970 0.141800 0.059381 3.53837 6.76278 18.71758 -0.133265 0.076077 -0.041210 1.01464 1.08523 2.51103 0.002793 -0.016215 -0.013498 1.95568 2.89529 1.69761 0.007074 -0.015289 -0.005258 0.94436 5.95778 2.56480 0.010461 0.012217 -0.011947 2.05618 7.67303 1.65822 -0.000243 -0.016118 0.001079 5.78160 0.81113 2.52924 0.002026 -0.015219 -0.027673 6.72430 2.56641 1.67514 0.000069 -0.011937 0.003871 5.78424 5.68039 2.53562 0.012771 0.019793 -0.010809 6.77779 7.41649 1.65929 0.003802 -0.018397 0.004774 5.99945 2.17759 13.05043 0.011388 -0.013502 -0.029042 0.79418 0.10975 14.51871 -0.014553 -0.005526 -0.003265 7.47099 8.32906 16.26742 0.003396 -0.011102 -0.001455 1.46986 2.64191 15.85215 0.004662 0.003556 0.002663 1.27298 5.93764 15.60351 0.063148 -0.033325 0.099818 6.87731 5.25208 18.02968 -0.012909 0.035619 0.065826 4.39036 6.28610 18.76652 -0.062739 0.065824 -0.084153 3.34225 6.78117 17.75851 0.122211 -0.053545 0.273063 ----------------------------------------------------------------------------------- total drift: 0.104530 0.024274 -0.002369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2067966339 eV energy without entropy= -847.2183924771 energy(sigma->0) = -847.21066191 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.922 0.470 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.969 0.492 2.085 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.114 13 0.619 0.975 0.508 2.102 14 0.621 0.979 0.511 2.111 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.469 2.032 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.941 29 0.624 0.959 0.477 2.060 30 0.627 0.976 0.493 2.096 31 0.624 0.969 0.490 2.083 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.000 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.962 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.989 0.005 4.228 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.233 2.997 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.974 0.005 4.209 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.238 2.967 0.006 4.211 95 1.232 2.991 0.005 4.228 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.243 2.964 0.011 4.217 100 1.240 2.966 0.010 4.216 101 1.249 2.932 0.015 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.152 0.006 0.000 0.158 116 0.154 0.006 0.000 0.161 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426147. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12081. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1058.512 User time (sec): 868.335 System time (sec): 190.177 Elapsed time (sec): 1059.458 Maximum memory used (kb): 939964. Average memory used (kb): N/A Minor page faults: 293731 Major page faults: 0 Voluntary context switches: 22262